methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate

C26H26N2O5 — CID 10225596

IUPACmethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)c2cccc(OCc3ccccc3)c2n1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)33-25(30)27-15-9-12-19-16-21(24(29)31-4)28-23-20(19)13-8-14-22(23)32-17-18-10-6-5-7-11-18/h5-8,10-11,13-14,16H,15,17H2,1-4H3,(H,27,30)
InChIKeyWPAPNAIIRFKODN-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.48
Rot. Bonds5

About methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate (PubChem CID 10225596) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
PubChem CID10225596
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)c2cccc(OCc3ccccc3)c2n1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)33-25(30)27-15-9-12-19-16-21(24(29)31-4)28-23-20(19)13-8-14-22(23)32-17-18-10-6-5-7-11-18/h5-8,10-11,13-14,16H,15,17H2,1-4H3,(H,27,30)
InChIKeyWPAPNAIIRFKODN-UHFFFAOYSA-N
XLogP4.48
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate?
The IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate (CID 10225596) is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate is COC(=O)c1cc(C#CCNC(=O)OC(C)(C)C)c2cccc(OCc3ccccc3)c2n1.
What is the InChIKey of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate?
The InChIKey is WPAPNAIIRFKODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,3)33-25(30)27-15-9-12-19-16-21(24(29)31-4)28-23-20(19)13-8-14-22(23)32-17-18-10-6-5-7-11-18/h5-8,10-11,13-14,16H,15,17H2,1-4H3,(H,27,30).
What are the key properties of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate?
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate is sourced from PubChem (CID 10225596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).